TY  - JOUR
T1  - Density Functional Theory (DFT) approach for kinetic and thermodynamic study of reaction mechanism of copper (II) complex from 2-hydrazinyl-4,5-dihydro-1h-imidazole and anthracene-9-carbaldehyde
AU  - Elıjah, Shola
PY  - 2020
DA  - February
Y2  - 2019
DO  - 10.18596/jotcsa.527827
JF  - Journal of the Turkish Chemical Society Section A: Chemistry
JO  - JOTCSA
PB  - Turkish Chemical Society
WT  - DergiPark
SN  - 2149-0120
SP  - 77
EP  - 86
VL  - 7
IS  - 1
LA  - en
AB  - Abstract: A computational approach was employed to study the reactionmechanism for the copper (II) complex from 2-hydrazinyl-4,5-dihydro-1H-imidazoleand anthracene-9-carbaldehyde at DFT (B3LYP) theory level. The reactionmechanism was proposed and found to have five elementary steps which involveintermediate elementary step and three transition state. The reactionmechanisms are observed to have bimolecular and unimolecular steps which giverise to two-step reaction pathway. The bimolecular step appeared to be ratedetermining step with highest energy barrier (2925.75kJ/mol) at the thirdtransition state (TS3). The geometrical variations in bond length of theintermediate and the transition states during the course of the reaction wasalso studies which signified that transformation has occurred from the initialstate to final state of product formation. The rate equation and general ratelaw for the reaction pathways were also established. The kinetics study showsthat the reaction mechanism for the formation of copper (II) complex followspseudo-first order and second order reaction with high correlation while thethermodynamic study indicates that the overall reaction is non-spontaneous andendothermic.
KW  - Keywords: Bimolecular
KW  - Copper (II) complex
KW  - kinetic
KW  - Transition state
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UR  - https://doi.org/10.18596/jotcsa.527827
L1  - https://dergipark.org.tr/en/download/article-file/857338
ER  -